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  <div class="section" id="ismpath">
<h1>ISMPath<a class="headerlink" href="#ismpath" title="Permalink to this headline">¶</a></h1>
<dl class="class">
<dt id="atomman.mep.ISMPath">
<em class="property">class </em><code class="sig-prename descclassname">atomman.mep.</code><code class="sig-name descname">ISMPath</code><span class="sig-paren">(</span><em class="sig-param">coord</em>, <em class="sig-param">energyfxn</em>, <em class="sig-param">gradientfxn='cdiff'</em>, <em class="sig-param">gradientkwargs=None</em>, <em class="sig-param">integratorfxn='rk'</em><span class="sig-paren">)</span><a class="headerlink" href="#atomman.mep.ISMPath" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">atomman.mep.BasePath.BasePath</span></code></p>
<p>Class representing an energy path for use with the improved string method.</p>
<dl class="method">
<dt id="atomman.mep.ISMPath.default_timestep">
<em class="property">property </em><code class="sig-name descname">default_timestep</code><a class="headerlink" href="#atomman.mep.ISMPath.default_timestep" title="Permalink to this definition">¶</a></dt>
<dd><p>The default relaxation timestep</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p><a class="reference external" href="https://docs.python.org/3/library/functions.html#float" title="(in Python v3.9)">float</a></p>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.mep.ISMPath.default_tolerance">
<em class="property">property </em><code class="sig-name descname">default_tolerance</code><a class="headerlink" href="#atomman.mep.ISMPath.default_tolerance" title="Permalink to this definition">¶</a></dt>
<dd><p>The default relaxation tolerance</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p><a class="reference external" href="https://docs.python.org/3/library/functions.html#float" title="(in Python v3.9)">float</a></p>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.mep.ISMPath.interpolate_path">
<code class="sig-name descname">interpolate_path</code><span class="sig-paren">(</span><em class="sig-param">arccoord</em><span class="sig-paren">)</span><a class="headerlink" href="#atomman.mep.ISMPath.interpolate_path" title="Permalink to this definition">¶</a></dt>
<dd><p>Uses cubic spline interpolation to interpolate a new path from intermediate
arc length coordinates along the current path.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>arccoord</strong> (<em>array-like object</em>) – Arc length coordinates along the current path where the new points are
to be placed.  Values must be in the range [0, self.arccoord].</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>A new path with the interpolated coordinates.</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p>Path</p>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.mep.ISMPath.relax">
<code class="sig-name descname">relax</code><span class="sig-paren">(</span><em class="sig-param">relaxsteps=0</em>, <em class="sig-param">climbsteps=0</em>, <em class="sig-param">timestep=None</em>, <em class="sig-param">tolerance=None</em>, <em class="sig-param">climbpoints=1</em>, <em class="sig-param">verbose=True</em><span class="sig-paren">)</span><a class="headerlink" href="#atomman.mep.ISMPath.relax" title="Permalink to this definition">¶</a></dt>
<dd><p>Perform multiple relaxation and/or climb steps until either the
maximum coordinate displacement per step drops below a tolerance or
the maximum number of steps is reached.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>relaxsteps</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.9)"><em>int</em></a><em>, </em><em>optional</em>) – The maximum number of relaxation steps to perform.  Default value
is 0: no relaxation steps.</p></li>
<li><p><strong>climbsteps</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.9)"><em>int</em></a><em>, </em><em>optional</em>) – The maximum number of climbing steps to perform.  Default value
is 0: no climbing steps.</p></li>
<li><p><strong>timestep</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#float" title="(in Python v3.9)"><em>float</em></a><em>, </em><em>optional</em>) – The size of the timestep to use.  Will use default_timestep if not
given.</p></li>
<li><p><strong>tolerance</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#float" title="(in Python v3.9)"><em>float</em></a><em>, </em><em>optional</em>) – The coordinate displacement tolerance to use.  Will use
default_tolerance if not given.</p></li>
<li><p><strong>climbpoints</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.9)"><em>int</em></a><em>, </em><em>optional</em>) – Indicates the maximum number of points to subject the climbing to.
Default value is 1: i.e. only one maximum is refined.</p></li>
<li><p><strong>verbose</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – If True (default), informative statements about the relaxation are
printed.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.mep.ISMPath.step">
<code class="sig-name descname">step</code><span class="sig-paren">(</span><em class="sig-param">timestep=None</em>, <em class="sig-param">climbindex=None</em><span class="sig-paren">)</span><a class="headerlink" href="#atomman.mep.ISMPath.step" title="Permalink to this definition">¶</a></dt>
<dd><p>Performs a single string relaxation step.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>timestep</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#float" title="(in Python v3.9)"><em>float</em></a><em>, </em><em>optional</em>) – The size of the timestep to use.  Will use the path’s
default timestep if not given.</p></li>
<li><p><strong>climbindex</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.9)"><em>int</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – Indicates the indices of the path points to apply the climb
algorithm to.  If None, no climbing will be performed.</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p><strong>newpath</strong> – A Path with coordinates evolved forward by one timestep.</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p>Path</p>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.mep.ISMPath.unittangent">
<em class="property">property </em><code class="sig-name descname">unittangent</code><a class="headerlink" href="#atomman.mep.ISMPath.unittangent" title="Permalink to this definition">¶</a></dt>
<dd><p>The tangent vectors along the path at each point.</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p>numpy.NDArray</p>
</dd>
</dl>
</dd></dl>

</dd></dl>

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